Bauhinin

Details

• Internal ID: 909dbaf8-df5a-4d02-8a67-e58312e995e9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2Z)-2-[(4R,5S,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile
• SMILES (Canonical): COC1C=CC(=CC#N)C(C1O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CO[C@@H]1C=C/C(=C/C#N)/[C@@H]([C@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C15H21NO8/c1-22-8-3-2-7(4-5-16)14(11(8)19)24-15-13(21)12(20)10(18)9(6-17)23-15/h2-4,8-15,17-21H,6H2,1H3/b7-4-/t8-,9-,10-,11+,12+,13-,14+,15+/m1/s1
• InChI Key: LZYYZVIACZQHFH-VWNCQVFTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₈
• Molecular Weight: 343.33 g/mol
• Exact Mass: 343.12671663 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: -2.80
• Atomic LogP (AlogP): -2.43
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• 100757-58-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8205	82.05%
Caco-2	-	0.8635	86.35%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6481	64.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8907	89.07%
P-glycoprotein inhibitior	-	0.8289	82.89%
P-glycoprotein substrate	-	0.8967	89.67%
CYP3A4 substrate	+	0.5536	55.36%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.8485	84.85%
CYP2C9 inhibition	-	0.8310	83.10%
CYP2C19 inhibition	-	0.8150	81.50%
CYP2D6 inhibition	-	0.9017	90.17%
CYP1A2 inhibition	-	0.8489	84.89%
CYP2C8 inhibition	-	0.7281	72.81%
CYP inhibitory promiscuity	-	0.5669	56.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7205	72.05%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9826	98.26%
Skin irritation	-	0.8402	84.02%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6596	65.96%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.8016	80.16%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4527	45.27%
Acute Oral Toxicity (c)	III	0.5765	57.65%
Estrogen receptor binding	-	0.6556	65.56%
Androgen receptor binding	-	0.6650	66.50%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5296	52.96%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5819	58.19%
Honey bee toxicity	-	0.6941	69.41%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7155	71.55%
Fish aquatic toxicity	-	0.8171	81.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.95%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.41%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.97%	96.00%
CHEMBL1871	P10275	Androgen Receptor	87.32%	96.43%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.28%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.26%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442526
• LOTUS: LTS0022402
• wikiData: Q105160222